REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vrn_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLTGKKIAIL AADGVEEIEL TSPRAAIEAA GGTTELISLE PGEIQSMKGD DATA SEQUENCE IEPQEKYRVD HVVSEVQVSD YDGLLLPGGT VNPDKLRLEE GAMKFVRDMY DATA SEQUENCE DAGKPIAAIX HGPWSLSETG IAQGLKMTSW SSLKRELTLA GAQWVDEECV DATA SEQUENCE TDKGVVTSRK PDDLPAFNKK IVEEFAEGDH SSRRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.326 176.300 0.044 0.000 2.045 6 D CA 0.000 54.019 54.000 0.032 0.000 0.868 6 D CB 0.000 40.813 40.800 0.022 0.000 0.688 7 L N 2.357 123.609 121.223 0.049 0.000 3.014 7 L HA 0.322 4.662 4.340 -0.001 0.000 0.263 7 L C 0.636 177.528 176.870 0.036 0.000 1.207 7 L CA 0.006 54.879 54.840 0.055 0.000 1.017 7 L CB 0.296 42.401 42.059 0.077 0.000 1.360 7 L HN 0.437 nan 8.230 nan 0.000 0.560 8 T N 0.686 115.257 114.554 0.028 0.000 2.822 8 T HA 0.315 4.664 4.350 -0.001 0.000 0.288 8 T C 1.339 176.048 174.700 0.016 0.000 0.991 8 T CA 1.223 63.335 62.100 0.020 0.000 1.176 8 T CB 0.228 69.106 68.868 0.016 0.000 0.951 8 T HN 0.644 nan 8.240 nan 0.000 0.526 9 G N 3.391 112.198 108.800 0.012 0.000 2.179 9 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 9 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 9 G C 0.059 174.961 174.900 0.003 0.000 0.977 9 G CA -0.021 45.083 45.100 0.005 0.000 0.641 9 G HN 0.656 nan 8.290 nan 0.000 0.533 10 K N 0.330 120.736 120.400 0.009 0.000 2.185 10 K HA 0.514 4.834 4.320 -0.001 0.000 0.269 10 K C -0.157 176.442 176.600 -0.003 0.000 0.987 10 K CA -0.605 55.684 56.287 0.003 0.000 0.865 10 K CB 1.758 34.266 32.500 0.014 0.000 1.090 10 K HN 0.150 nan 8.250 nan 0.000 0.450 11 K N 4.228 124.631 120.400 0.004 0.000 2.274 11 K HA 0.323 4.643 4.320 -0.001 0.000 0.262 11 K C -0.796 175.856 176.600 0.088 0.000 0.961 11 K CA -0.643 55.674 56.287 0.051 0.000 0.833 11 K CB 0.788 33.324 32.500 0.060 0.000 1.102 11 K HN 0.413 nan 8.250 nan 0.000 0.436 12 I N 3.264 123.837 120.570 0.005 0.000 2.377 12 I HA 0.319 4.488 4.170 -0.001 0.000 0.293 12 I C 0.233 176.312 176.117 -0.064 0.000 0.987 12 I CA -0.849 60.366 61.300 -0.142 0.000 1.185 12 I CB 1.143 38.897 38.000 -0.410 0.000 1.341 12 I HN 0.702 nan 8.210 nan 0.000 0.455 13 A N 7.754 130.444 122.820 -0.218 0.000 2.320 13 A HA 0.643 4.962 4.320 -0.001 0.000 0.287 13 A C -0.120 177.382 177.584 -0.137 0.000 1.181 13 A CA -0.331 51.471 52.037 -0.392 0.000 0.831 13 A CB 0.021 18.616 19.000 -0.674 0.000 1.102 13 A HN 0.648 nan 8.150 nan 0.000 0.513 14 I N 3.348 123.868 120.570 -0.085 0.000 2.307 14 I HA 0.195 4.364 4.170 -0.001 0.000 0.289 14 I C -0.545 175.567 176.117 -0.008 0.000 1.021 14 I CA -0.499 60.792 61.300 -0.014 0.000 1.224 14 I CB 1.340 39.337 38.000 -0.006 0.000 1.376 14 I HN 0.544 nan 8.210 nan 0.000 0.470 15 L N 7.787 129.034 121.223 0.041 0.000 2.257 15 L HA 0.807 5.146 4.340 -0.001 0.000 0.290 15 L C -0.240 176.656 176.870 0.044 0.000 1.044 15 L CA 0.110 54.978 54.840 0.047 0.000 0.810 15 L CB 0.742 42.879 42.059 0.131 0.000 1.193 15 L HN 0.705 nan 8.230 nan 0.000 0.425 16 A N 4.087 126.920 122.820 0.021 0.000 2.566 16 A HA 0.903 5.222 4.320 -0.001 0.000 0.297 16 A C -1.057 176.538 177.584 0.018 0.000 1.059 16 A CA -0.077 51.973 52.037 0.022 0.000 0.691 16 A CB 1.083 20.085 19.000 0.003 0.000 1.282 16 A HN 1.016 nan 8.150 nan 0.000 0.401 17 A N 0.729 123.564 122.820 0.024 0.000 2.326 17 A HA 0.751 5.070 4.320 -0.001 0.000 0.303 17 A C -0.369 177.227 177.584 0.020 0.000 1.164 17 A CA -0.592 51.457 52.037 0.020 0.000 0.929 17 A CB 0.193 19.205 19.000 0.021 0.000 1.363 17 A HN 0.768 nan 8.150 nan 0.000 0.498 18 D N -0.313 120.098 120.400 0.018 0.000 2.525 18 D HA 0.366 5.005 4.640 -0.001 0.000 0.235 18 D C 1.123 177.430 176.300 0.011 0.000 1.137 18 D CA 2.269 56.280 54.000 0.018 0.000 0.868 18 D CB 0.730 41.537 40.800 0.011 0.000 1.180 18 D HN 1.201 nan 8.370 nan 0.000 0.465 19 G N 1.139 109.945 108.800 0.009 0.000 2.179 19 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 19 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 19 G C 0.416 175.305 174.900 -0.018 0.000 0.990 19 G CA 0.048 45.144 45.100 -0.007 0.000 0.646 19 G HN 0.614 nan 8.290 nan 0.000 0.517 20 V N 1.103 121.012 119.914 -0.009 0.000 2.673 20 V HA 0.454 4.574 4.120 -0.001 0.000 0.303 20 V C 0.922 176.989 176.094 -0.045 0.000 1.046 20 V CA 0.506 62.791 62.300 -0.026 0.000 1.126 20 V CB 1.338 33.142 31.823 -0.031 0.000 0.934 20 V HN 0.459 nan 8.190 nan 0.000 0.487 21 E N 4.535 124.696 120.200 -0.066 0.000 2.351 21 E HA 0.041 4.390 4.350 -0.001 0.000 0.266 21 E C 1.029 177.582 176.600 -0.078 0.000 1.031 21 E CA 0.971 57.325 56.400 -0.077 0.000 0.911 21 E CB 0.831 30.470 29.700 -0.101 0.000 0.986 21 E HN 0.805 nan 8.360 nan 0.000 0.446 22 E N 4.208 124.375 120.200 -0.055 0.000 2.049 22 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 22 E C 1.710 178.256 176.600 -0.090 0.000 1.007 22 E CA 1.471 57.833 56.400 -0.064 0.000 0.809 22 E CB -0.072 29.650 29.700 0.037 0.000 0.749 22 E HN 0.821 nan 8.360 nan 0.000 0.450 23 I N 0.718 121.257 120.570 -0.052 0.000 2.454 23 I HA -0.231 3.938 4.170 -0.001 0.000 0.254 23 I C 1.482 177.568 176.117 -0.050 0.000 1.156 23 I CA 1.386 62.662 61.300 -0.040 0.000 1.433 23 I CB -0.004 37.980 38.000 -0.027 0.000 1.082 23 I HN 0.193 nan 8.210 nan 0.000 0.432 24 E N -0.046 120.111 120.200 -0.073 0.000 2.435 24 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 24 E C 1.696 178.267 176.600 -0.048 0.000 1.029 24 E CA 0.474 56.830 56.400 -0.073 0.000 0.865 24 E CB 0.203 29.838 29.700 -0.107 0.000 0.833 24 E HN 0.423 nan 8.360 nan 0.000 0.510 25 L N 0.374 121.541 121.223 -0.093 0.000 2.200 25 L HA -0.010 4.330 4.340 -0.001 0.000 0.200 25 L C 2.369 179.176 176.870 -0.106 0.000 1.072 25 L CA 1.918 56.685 54.840 -0.121 0.000 0.787 25 L CB -0.678 41.228 42.059 -0.255 0.000 0.957 25 L HN 0.049 nan 8.230 nan 0.000 0.459 26 T N -3.611 110.865 114.554 -0.131 0.000 2.857 26 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 26 T C 2.041 176.743 174.700 0.003 0.000 1.048 26 T CA 1.446 63.504 62.100 -0.069 0.000 1.139 26 T CB -0.789 68.056 68.868 -0.038 0.000 0.874 26 T HN 0.338 nan 8.240 nan 0.000 0.455 27 S N 2.306 118.017 115.700 0.017 0.000 2.362 27 S HA 0.094 4.564 4.470 -0.001 0.000 0.221 27 S C -0.628 174.023 174.600 0.085 0.000 1.032 27 S CA 0.528 58.757 58.200 0.049 0.000 0.973 27 S CB -1.120 62.107 63.200 0.045 0.000 0.849 27 S HN 0.399 nan 8.310 nan 0.000 0.465 28 P HA -0.060 nan 4.420 nan 0.000 0.216 28 P C 1.585 178.962 177.300 0.127 0.000 1.153 28 P CA 0.853 64.058 63.100 0.176 0.000 0.848 28 P CB -0.149 31.733 31.700 0.303 0.000 0.787 29 R N 0.369 120.922 120.500 0.089 0.000 2.096 29 R HA -0.183 4.157 4.340 -0.001 0.000 0.240 29 R C 1.987 178.323 176.300 0.061 0.000 1.139 29 R CA 2.060 58.198 56.100 0.063 0.000 0.952 29 R CB -0.993 29.324 30.300 0.028 0.000 0.854 29 R HN 0.078 nan 8.270 nan 0.000 0.436 30 A N 0.521 123.375 122.820 0.057 0.000 1.972 30 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 30 A C 2.326 179.944 177.584 0.056 0.000 1.169 30 A CA 1.613 53.681 52.037 0.053 0.000 0.635 30 A CB -0.563 18.466 19.000 0.048 0.000 0.810 30 A HN 0.564 nan 8.150 nan 0.000 0.446 31 A N -0.190 122.671 122.820 0.067 0.000 1.930 31 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 31 A C 2.084 179.711 177.584 0.073 0.000 1.175 31 A CA 1.419 53.494 52.037 0.064 0.000 0.627 31 A CB -0.509 18.529 19.000 0.064 0.000 0.815 31 A HN 0.476 nan 8.150 nan 0.000 0.443 32 I N -0.314 120.312 120.570 0.093 0.000 2.202 32 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 32 I C 2.438 178.596 176.117 0.069 0.000 1.091 32 I CA 1.555 62.917 61.300 0.104 0.000 1.368 32 I CB -0.342 37.719 38.000 0.103 0.000 1.058 32 I HN 0.400 nan 8.210 nan 0.000 0.410 33 E N 0.870 121.104 120.200 0.056 0.000 2.106 33 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 33 E C 2.291 178.916 176.600 0.041 0.000 0.984 33 E CA 1.160 57.587 56.400 0.045 0.000 0.806 33 E CB -0.217 29.509 29.700 0.042 0.000 0.750 33 E HN 0.511 nan 8.360 nan 0.000 0.458 34 A N 1.356 124.201 122.820 0.043 0.000 2.015 34 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 34 A C 2.261 179.866 177.584 0.035 0.000 1.163 34 A CA 1.348 53.406 52.037 0.036 0.000 0.646 34 A CB -0.305 18.716 19.000 0.035 0.000 0.806 34 A HN 0.258 nan 8.150 nan 0.000 0.448 35 A N -1.985 120.860 122.820 0.043 0.000 2.238 35 A HA 0.424 4.743 4.320 -0.001 0.000 0.208 35 A C 1.721 179.330 177.584 0.041 0.000 1.177 35 A CA 1.178 53.241 52.037 0.043 0.000 0.804 35 A CB -0.766 18.269 19.000 0.057 0.000 0.823 35 A HN 1.781 nan 8.150 nan 0.000 0.482 36 G N -2.137 106.685 108.800 0.038 0.000 2.176 36 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.232 36 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.232 36 G C 0.748 175.667 174.900 0.032 0.000 0.986 36 G CA 0.191 45.309 45.100 0.032 0.000 0.643 36 G HN 1.335 nan 8.290 nan 0.000 0.522 37 G N -0.436 108.387 108.800 0.038 0.000 2.580 37 G HA2 0.718 4.678 3.960 -0.001 0.000 0.278 37 G HA3 0.718 4.678 3.960 -0.001 0.000 0.278 37 G C 0.305 175.222 174.900 0.028 0.000 1.212 37 G CA 0.848 45.966 45.100 0.031 0.000 0.939 37 G HN 1.385 nan 8.290 nan 0.000 0.513 38 T N -2.778 111.790 114.554 0.024 0.000 2.932 38 T HA 0.738 5.087 4.350 -0.001 0.000 0.289 38 T C 0.025 174.745 174.700 0.034 0.000 1.039 38 T CA -0.167 61.953 62.100 0.033 0.000 1.024 38 T CB 1.813 70.705 68.868 0.039 0.000 1.090 38 T HN 0.988 nan 8.240 nan 0.000 0.496 39 T N -0.621 113.960 114.554 0.045 0.000 2.916 39 T HA 0.737 5.087 4.350 -0.001 0.000 0.292 39 T C -0.966 173.782 174.700 0.080 0.000 1.055 39 T CA -0.881 61.247 62.100 0.047 0.000 1.009 39 T CB 1.929 70.811 68.868 0.023 0.000 1.118 39 T HN 0.775 nan 8.240 nan 0.000 0.497 40 E N 0.529 120.786 120.200 0.095 0.000 2.272 40 E HA 0.472 4.822 4.350 -0.001 0.000 0.269 40 E C -1.506 175.118 176.600 0.041 0.000 0.877 40 E CA -1.022 55.444 56.400 0.110 0.000 0.755 40 E CB 2.413 32.264 29.700 0.251 0.000 1.192 40 E HN 0.523 nan 8.360 nan 0.000 0.422 41 L N 4.657 125.899 121.223 0.032 0.000 2.278 41 L HA 0.305 4.645 4.340 -0.001 0.000 0.287 41 L C -1.242 175.625 176.870 -0.004 0.000 1.072 41 L CA -0.208 54.635 54.840 0.005 0.000 0.819 41 L CB 0.238 42.308 42.059 0.019 0.000 1.176 41 L HN 0.407 nan 8.230 nan 0.000 0.435 42 I N 4.161 124.704 120.570 -0.045 0.000 2.412 42 I HA 0.579 4.749 4.170 -0.001 0.000 0.296 42 I C 0.361 176.440 176.117 -0.064 0.000 0.987 42 I CA -0.218 61.033 61.300 -0.082 0.000 1.180 42 I CB 1.077 38.929 38.000 -0.246 0.000 1.340 42 I HN 0.678 nan 8.210 nan 0.000 0.455 43 S N 3.652 119.320 115.700 -0.053 0.000 2.776 43 S HA 0.623 5.092 4.470 -0.001 0.000 0.292 43 S C 0.760 175.343 174.600 -0.028 0.000 1.187 43 S CA -0.560 57.623 58.200 -0.029 0.000 0.834 43 S CB 1.251 64.447 63.200 -0.007 0.000 1.199 43 S HN 0.507 nan 8.310 nan 0.000 0.514 44 L N 0.736 121.952 121.223 -0.012 0.000 2.162 44 L HA 0.331 4.671 4.340 -0.001 0.000 0.205 44 L C 0.378 177.245 176.870 -0.006 0.000 1.086 44 L CA 0.820 55.655 54.840 -0.009 0.000 0.778 44 L CB -0.091 41.968 42.059 -0.001 0.000 0.928 44 L HN 0.470 nan 8.230 nan 0.000 0.446 45 E N -0.513 119.685 120.200 -0.004 0.000 2.343 45 E HA 0.406 4.755 4.350 -0.001 0.000 0.270 45 E C -2.455 174.143 176.600 -0.002 0.000 0.895 45 E CA -2.096 54.303 56.400 -0.002 0.000 0.767 45 E CB 1.949 31.649 29.700 -0.001 0.000 1.248 45 E HN -0.195 nan 8.360 nan 0.000 0.440 46 P HA 0.327 nan 4.420 nan 0.000 0.276 46 P C 0.462 177.757 177.300 -0.008 0.000 1.252 46 P CA 0.351 63.447 63.100 -0.007 0.000 0.802 46 P CB 1.022 32.719 31.700 -0.006 0.000 1.035 47 G N 1.292 110.085 108.800 -0.013 0.000 2.893 47 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.222 47 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.222 47 G C -1.029 173.868 174.900 -0.005 0.000 1.345 47 G CA -0.340 44.754 45.100 -0.011 0.000 1.129 47 G HN 0.581 nan 8.290 nan 0.000 0.560 48 E N -0.142 120.059 120.200 0.001 0.000 2.392 48 E HA 0.664 5.013 4.350 -0.001 0.000 0.269 48 E C -0.462 176.155 176.600 0.028 0.000 0.924 48 E CA -0.566 55.843 56.400 0.015 0.000 0.784 48 E CB 2.503 32.202 29.700 -0.002 0.000 1.292 48 E HN 0.889 nan 8.360 nan 0.000 0.447 49 I N -1.283 119.323 120.570 0.060 0.000 2.569 49 I HA 0.483 4.653 4.170 -0.001 0.000 0.296 49 I C -0.720 175.451 176.117 0.090 0.000 1.028 49 I CA -1.183 60.155 61.300 0.064 0.000 1.082 49 I CB 1.787 39.824 38.000 0.061 0.000 1.264 49 I HN 0.260 nan 8.210 nan 0.000 0.429 50 Q N 4.191 124.028 119.800 0.061 0.000 2.323 50 Q HA 0.309 4.649 4.340 -0.001 0.000 0.257 50 Q C -0.210 175.839 176.000 0.082 0.000 1.022 50 Q CA -0.067 55.774 55.803 0.063 0.000 0.919 50 Q CB 0.815 29.570 28.738 0.029 0.000 1.220 50 Q HN 0.865 nan 8.270 nan 0.000 0.427 51 S N 4.277 120.061 115.700 0.140 0.000 2.617 51 S HA 0.722 5.192 4.470 -0.001 0.000 0.269 51 S C 0.004 174.641 174.600 0.062 0.000 1.292 51 S CA -0.741 57.529 58.200 0.117 0.000 1.010 51 S CB 0.786 64.120 63.200 0.225 0.000 0.944 51 S HN 0.638 nan 8.310 nan 0.000 0.536 52 M N 1.217 120.831 119.600 0.023 0.000 2.658 52 M HA 0.536 5.016 4.480 -0.001 0.000 0.295 52 M C -0.760 175.532 176.300 -0.013 0.000 1.248 52 M CA -0.630 54.670 55.300 -0.001 0.000 0.843 52 M CB 1.839 34.423 32.600 -0.027 0.000 1.749 52 M HN 0.961 nan 8.290 nan 0.000 0.464 53 K N -0.359 120.030 120.400 -0.019 0.000 2.376 53 K HA 0.593 4.913 4.320 -0.001 0.000 0.257 53 K C 0.587 177.158 176.600 -0.048 0.000 0.939 53 K CA 0.274 56.543 56.287 -0.031 0.000 0.809 53 K CB 1.188 33.680 32.500 -0.014 0.000 1.121 53 K HN 0.880 nan 8.250 nan 0.000 0.425 54 G N 3.812 112.567 108.800 -0.075 0.000 2.225 54 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 54 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 54 G C 0.181 175.020 174.900 -0.101 0.000 1.024 54 G CA 0.534 45.578 45.100 -0.092 0.000 0.784 54 G HN 0.993 nan 8.290 nan 0.000 0.507 55 D N -2.366 117.968 120.400 -0.111 0.000 2.235 55 D HA -0.287 4.353 4.640 -0.001 0.000 0.173 55 D C 1.744 178.002 176.300 -0.071 0.000 1.522 55 D CA 2.089 56.019 54.000 -0.117 0.000 1.559 55 D CB -1.303 39.401 40.800 -0.160 0.000 1.362 55 D HN 1.285 nan 8.370 nan 0.000 0.511 56 I N -2.463 118.076 120.570 -0.051 0.000 4.338 56 I HA 0.283 4.453 4.170 -0.001 0.000 0.329 56 I C -0.210 175.895 176.117 -0.020 0.000 1.378 56 I CA -0.241 61.040 61.300 -0.031 0.000 1.170 56 I CB 0.575 38.561 38.000 -0.025 0.000 1.206 56 I HN -0.212 nan 8.210 nan 0.000 0.432 57 E N 4.515 124.703 120.200 -0.020 0.000 2.035 57 E HA 0.357 4.706 4.350 -0.001 0.000 0.271 57 E C -2.424 174.173 176.600 -0.005 0.000 0.953 57 E CA -2.096 54.297 56.400 -0.011 0.000 0.777 57 E CB 1.002 30.697 29.700 -0.010 0.000 1.104 57 E HN 0.133 nan 8.360 nan 0.000 0.408 58 P HA -0.071 nan 4.420 nan 0.000 0.264 58 P C -0.231 177.076 177.300 0.011 0.000 1.193 58 P CA 0.293 63.397 63.100 0.006 0.000 0.763 58 P CB 0.812 32.513 31.700 0.002 0.000 0.810 59 Q N 1.422 121.238 119.800 0.027 0.000 3.104 59 Q HA 0.301 4.640 4.340 -0.001 0.000 0.202 59 Q C 0.327 176.343 176.000 0.027 0.000 1.152 59 Q CA -0.396 55.428 55.803 0.035 0.000 0.457 59 Q CB -0.080 28.695 28.738 0.062 0.000 5.162 59 Q HN 0.386 nan 8.270 nan 0.000 0.306 60 E N 1.562 121.787 120.200 0.041 0.000 2.392 60 E HA 0.221 4.570 4.350 -0.001 0.000 0.256 60 E C -0.586 175.952 176.600 -0.104 0.000 1.145 60 E CA 0.115 56.460 56.400 -0.090 0.000 0.929 60 E CB 0.526 30.084 29.700 -0.238 0.000 0.998 60 E HN 0.185 nan 8.360 nan 0.000 0.442 61 K N 1.011 121.258 120.400 -0.256 0.000 2.164 61 K HA 0.386 4.705 4.320 -0.001 0.000 0.258 61 K C -0.983 175.379 176.600 -0.396 0.000 0.951 61 K CA -0.500 55.687 56.287 -0.167 0.000 0.844 61 K CB 1.032 33.477 32.500 -0.091 0.000 1.099 61 K HN 0.332 nan 8.250 nan 0.000 0.435 62 Y N 0.206 120.501 120.300 -0.008 0.000 2.376 62 Y HA 0.372 4.921 4.550 -0.001 0.000 0.340 62 Y C 0.629 176.521 175.900 -0.013 0.000 0.965 62 Y CA -0.815 57.281 58.100 -0.008 0.000 1.078 62 Y CB 1.531 39.989 38.460 -0.003 0.000 1.193 62 Y HN 0.585 nan 8.280 nan 0.000 0.452 63 R N 1.984 122.537 120.500 0.089 0.000 2.347 63 R HA 0.548 4.887 4.340 -0.001 0.000 0.304 63 R C -0.345 175.977 176.300 0.038 0.000 1.072 63 R CA -0.231 55.890 56.100 0.035 0.000 0.980 63 R CB -0.257 30.045 30.300 0.004 0.000 0.986 63 R HN 0.825 nan 8.270 nan 0.000 0.448 64 V N 1.015 120.935 119.914 0.011 0.000 2.530 64 V HA 0.241 4.361 4.120 -0.001 0.000 0.282 64 V C 0.099 176.156 176.094 -0.061 0.000 1.048 64 V CA -0.299 61.996 62.300 -0.008 0.000 0.997 64 V CB 1.598 33.417 31.823 -0.005 0.000 0.987 64 V HN 0.863 nan 8.190 nan 0.000 0.477 65 D N 2.976 123.324 120.400 -0.087 0.000 2.162 65 D HA 0.093 4.733 4.640 -0.001 0.000 0.205 65 D C 0.162 176.148 176.300 -0.523 0.000 0.964 65 D CA 1.619 55.469 54.000 -0.250 0.000 0.847 65 D CB 0.140 40.847 40.800 -0.154 0.000 0.988 65 D HN 0.878 nan 8.370 nan 0.000 0.480 66 H N -1.602 117.465 119.070 -0.006 0.000 2.996 66 H HA 0.316 4.871 4.556 -0.001 0.000 0.368 66 H C -0.589 174.707 175.328 -0.053 0.000 1.185 66 H CA -0.963 55.072 56.048 -0.022 0.000 1.160 66 H CB 2.182 31.937 29.762 -0.012 0.000 1.820 66 H HN -0.265 nan 8.280 nan 0.000 0.547 67 V N 0.573 120.536 119.914 0.082 0.000 2.924 67 V HA 0.065 4.184 4.120 -0.001 0.000 0.305 67 V C 1.354 177.423 176.094 -0.042 0.000 1.073 67 V CA -0.520 61.785 62.300 0.009 0.000 1.098 67 V CB 1.054 32.882 31.823 0.007 0.000 1.000 67 V HN 0.699 nan 8.190 nan 0.000 0.484 68 V N 3.091 122.946 119.914 -0.097 0.000 2.469 68 V HA -0.182 3.937 4.120 -0.001 0.000 0.251 68 V C 2.643 178.649 176.094 -0.147 0.000 1.064 68 V CA 2.784 64.963 62.300 -0.202 0.000 1.066 68 V CB -0.146 31.586 31.823 -0.153 0.000 0.667 68 V HN 1.249 nan 8.190 nan 0.000 0.461 69 S N -1.312 114.352 115.700 -0.060 0.000 2.522 69 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 69 S C 1.543 176.129 174.600 -0.024 0.000 0.986 69 S CA 0.935 59.121 58.200 -0.024 0.000 0.929 69 S CB -0.132 63.066 63.200 -0.004 0.000 0.769 69 S HN 0.583 nan 8.310 nan 0.000 0.529 70 E N 0.978 121.157 120.200 -0.035 0.000 2.479 70 E HA 0.200 4.550 4.350 -0.001 0.000 0.193 70 E C 0.352 176.888 176.600 -0.106 0.000 1.049 70 E CA -0.002 56.380 56.400 -0.031 0.000 0.870 70 E CB 0.928 30.650 29.700 0.038 0.000 0.944 70 E HN 0.666 nan 8.360 nan 0.000 0.492 71 V N -1.083 118.762 119.914 -0.115 0.000 2.919 71 V HA 0.587 4.707 4.120 -0.001 0.000 0.316 71 V C -0.513 175.608 176.094 0.045 0.000 1.077 71 V CA -1.199 61.047 62.300 -0.090 0.000 0.977 71 V CB 1.782 33.571 31.823 -0.056 0.000 1.039 71 V HN 0.038 nan 8.190 nan 0.000 0.441 72 Q N 1.262 121.132 119.800 0.117 0.000 2.351 72 Q HA 0.649 4.989 4.340 -0.001 0.000 0.273 72 Q C 0.552 176.760 176.000 0.347 0.000 1.077 72 Q CA -0.471 55.447 55.803 0.192 0.000 0.843 72 Q CB 2.271 31.055 28.738 0.077 0.000 1.367 72 Q HN 0.578 nan 8.270 nan 0.000 0.449 73 V N 1.663 121.765 119.914 0.313 0.000 2.469 73 V HA -0.256 3.863 4.120 -0.001 0.000 0.251 73 V C 1.947 178.135 176.094 0.157 0.000 1.064 73 V CA 2.819 65.265 62.300 0.244 0.000 1.066 73 V CB -0.606 31.253 31.823 0.060 0.000 0.667 73 V HN 0.958 nan 8.190 nan 0.000 0.461 74 S N -1.019 114.724 115.700 0.072 0.000 2.507 74 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 74 S C 1.423 175.975 174.600 -0.081 0.000 0.988 74 S CA 1.108 59.309 58.200 0.001 0.000 0.944 74 S CB -0.481 62.713 63.200 -0.009 0.000 0.762 74 S HN 0.713 nan 8.310 nan 0.000 0.526 75 D N 0.229 120.518 120.400 -0.186 0.000 2.347 75 D HA 0.129 4.768 4.640 -0.001 0.000 0.215 75 D C -0.463 175.405 176.300 -0.719 0.000 0.976 75 D CA 0.650 54.346 54.000 -0.506 0.000 0.884 75 D CB 0.013 40.353 40.800 -0.766 0.000 0.915 75 D HN 0.501 nan 8.370 nan 0.000 0.526 76 Y N -0.090 120.232 120.300 0.037 0.000 2.524 76 Y HA 0.284 4.833 4.550 -0.000 0.000 0.344 76 Y C 1.071 176.960 175.900 -0.019 0.000 1.012 76 Y CA -1.039 57.070 58.100 0.015 0.000 1.068 76 Y CB 1.589 40.088 38.460 0.064 0.000 1.249 76 Y HN -0.298 nan 8.280 nan 0.000 0.468 77 D N 0.689 121.153 120.400 0.107 0.000 2.407 77 D HA 0.279 4.918 4.640 -0.001 0.000 0.208 77 D C 0.452 176.754 176.300 0.002 0.000 1.083 77 D CA 0.482 54.504 54.000 0.037 0.000 0.844 77 D CB 1.245 42.052 40.800 0.010 0.000 0.967 77 D HN 0.760 nan 8.370 nan 0.000 0.506 78 G N 0.653 109.405 108.800 -0.080 0.000 2.506 78 G HA2 0.446 4.405 3.960 -0.001 0.000 0.292 78 G HA3 0.446 4.405 3.960 -0.001 0.000 0.292 78 G C -2.363 172.433 174.900 -0.173 0.000 1.425 78 G CA -0.617 44.385 45.100 -0.163 0.000 0.788 78 G HN 0.019 nan 8.290 nan 0.000 0.490 79 L N -0.079 121.133 121.223 -0.019 0.000 2.410 79 L HA 0.880 5.220 4.340 -0.001 0.000 0.270 79 L C -1.450 175.520 176.870 0.167 0.000 0.983 79 L CA -0.968 53.885 54.840 0.022 0.000 0.822 79 L CB 1.891 43.958 42.059 0.012 0.000 1.285 79 L HN 0.621 nan 8.230 nan 0.000 0.409 80 L N 5.686 126.991 121.223 0.137 0.000 2.313 80 L HA 0.608 4.948 4.340 -0.001 0.000 0.283 80 L C -1.427 175.540 176.870 0.163 0.000 1.013 80 L CA -0.141 54.831 54.840 0.220 0.000 0.816 80 L CB 1.438 43.623 42.059 0.210 0.000 1.236 80 L HN 0.597 nan 8.230 nan 0.000 0.419 81 L N 7.850 129.183 121.223 0.182 0.000 2.387 81 L HA 0.482 4.821 4.340 -0.001 0.000 0.259 81 L C -2.166 174.768 176.870 0.106 0.000 1.050 81 L CA -1.655 53.266 54.840 0.135 0.000 0.922 81 L CB 0.949 43.088 42.059 0.133 0.000 1.280 81 L HN 0.472 nan 8.230 nan 0.000 0.449 82 P HA 0.153 nan 4.420 nan 0.000 0.272 82 P C 0.276 177.583 177.300 0.013 0.000 1.240 82 P CA -0.148 62.962 63.100 0.016 0.000 0.791 82 P CB 1.067 32.764 31.700 -0.004 0.000 0.978 83 G N -0.434 108.352 108.800 -0.023 0.000 3.329 83 G HA2 0.529 4.488 3.960 -0.001 0.000 0.180 83 G HA3 0.529 4.488 3.960 -0.001 0.000 0.180 83 G C 0.009 174.898 174.900 -0.019 0.000 1.640 83 G CA -0.336 44.769 45.100 0.009 0.000 1.018 83 G HN 0.834 nan 8.290 nan 0.000 0.581 84 G N -1.897 106.862 108.800 -0.068 0.000 3.285 84 G HA2 0.031 3.990 3.960 -0.001 0.000 0.685 84 G HA3 0.031 3.990 3.960 -0.001 0.000 0.685 84 G C 0.693 175.466 174.900 -0.212 0.000 0.938 84 G CA 0.357 45.367 45.100 -0.150 0.000 0.778 84 G HN 0.928 nan 8.290 nan 0.000 0.515 85 T N 1.742 116.012 114.554 -0.473 0.000 2.665 85 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 85 T C 2.699 177.388 174.700 -0.019 0.000 1.035 85 T CA 2.053 63.822 62.100 -0.550 0.000 1.151 85 T CB -0.158 68.395 68.868 -0.525 0.000 0.862 85 T HN 0.703 nan 8.240 nan 0.000 0.438 86 V N 2.464 122.354 119.914 -0.041 0.000 2.427 86 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 86 V C 2.490 178.605 176.094 0.035 0.000 1.051 86 V CA 1.792 64.095 62.300 0.005 0.000 1.048 86 V CB -0.845 30.968 31.823 -0.018 0.000 0.666 86 V HN 0.524 nan 8.190 nan 0.000 0.456 87 N N 1.215 119.937 118.700 0.038 0.000 2.013 87 N HA -0.137 4.603 4.740 -0.001 0.000 0.195 87 N C -0.475 175.092 175.510 0.096 0.000 1.051 87 N CA 2.363 55.444 53.050 0.052 0.000 0.851 87 N CB -1.464 37.045 38.487 0.036 0.000 1.044 87 N HN 0.274 nan 8.380 nan 0.000 0.422 88 P HA -0.027 nan 4.420 nan 0.000 0.220 88 P C 0.496 177.895 177.300 0.165 0.000 1.148 88 P CA 1.181 64.424 63.100 0.238 0.000 0.803 88 P CB -0.146 31.803 31.700 0.416 0.000 0.782 89 D N -0.404 120.063 120.400 0.111 0.000 2.178 89 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 89 D C 1.746 177.993 176.300 -0.088 0.000 0.980 89 D CA 1.190 55.109 54.000 -0.136 0.000 0.842 89 D CB -0.090 40.598 40.800 -0.187 0.000 0.948 89 D HN 0.034 nan 8.370 nan 0.000 0.472 90 K N -0.396 119.990 120.400 -0.023 0.000 2.062 90 K HA 0.002 4.322 4.320 -0.001 0.000 0.205 90 K C 2.246 178.844 176.600 -0.003 0.000 1.051 90 K CA 0.574 56.850 56.287 -0.017 0.000 0.941 90 K CB -0.049 32.450 32.500 -0.003 0.000 0.719 90 K HN 0.203 nan 8.250 nan 0.000 0.440 91 L N 1.329 122.566 121.223 0.023 0.000 2.042 91 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 91 L C 2.599 179.486 176.870 0.029 0.000 1.076 91 L CA 1.443 56.305 54.840 0.037 0.000 0.749 91 L CB -0.584 41.517 42.059 0.070 0.000 0.893 91 L HN 0.251 nan 8.230 nan 0.000 0.432 92 R N 0.536 121.043 120.500 0.013 0.000 2.241 92 R HA -0.122 4.218 4.340 -0.001 0.000 0.224 92 R C 1.826 178.113 176.300 -0.021 0.000 1.101 92 R CA 1.131 57.229 56.100 -0.003 0.000 0.995 92 R CB -0.425 29.847 30.300 -0.046 0.000 0.870 92 R HN 0.378 nan 8.270 nan 0.000 0.463 93 L N 0.845 122.051 121.223 -0.028 0.000 2.492 93 L HA 0.124 4.463 4.340 -0.001 0.000 0.223 93 L C 0.128 176.993 176.870 -0.008 0.000 1.132 93 L CA 0.357 55.181 54.840 -0.027 0.000 0.850 93 L CB 0.008 42.044 42.059 -0.037 0.000 0.966 93 L HN 0.185 nan 8.230 nan 0.000 0.454 94 E N 0.369 120.571 120.200 0.004 0.000 2.109 94 E HA 0.113 4.462 4.350 -0.001 0.000 0.278 94 E C 0.332 176.947 176.600 0.025 0.000 0.954 94 E CA -0.107 56.300 56.400 0.013 0.000 0.779 94 E CB 1.700 31.408 29.700 0.013 0.000 1.093 94 E HN 0.146 nan 8.360 nan 0.000 0.401 95 E N 2.200 122.414 120.200 0.023 0.000 2.058 95 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 95 E C 1.811 178.441 176.600 0.050 0.000 0.997 95 E CA 1.453 57.873 56.400 0.032 0.000 0.801 95 E CB 0.019 29.734 29.700 0.025 0.000 0.746 95 E HN 0.703 nan 8.360 nan 0.000 0.450 96 G N 0.728 109.556 108.800 0.046 0.000 2.442 96 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 96 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 96 G C 1.624 176.580 174.900 0.093 0.000 1.141 96 G CA 0.908 46.045 45.100 0.061 0.000 0.763 96 G HN 0.366 nan 8.290 nan 0.000 0.554 97 A N 0.521 123.386 122.820 0.076 0.000 1.877 97 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 97 A C 2.412 180.093 177.584 0.161 0.000 1.186 97 A CA 1.986 54.089 52.037 0.109 0.000 0.620 97 A CB -0.310 18.732 19.000 0.071 0.000 0.822 97 A HN 0.289 nan 8.150 nan 0.000 0.443 98 M N -0.324 119.341 119.600 0.108 0.000 2.254 98 M HA -0.066 4.413 4.480 -0.001 0.000 0.265 98 M C 2.219 178.579 176.300 0.099 0.000 1.066 98 M CA 1.750 57.105 55.300 0.092 0.000 1.123 98 M CB -1.182 31.452 32.600 0.057 0.000 1.388 98 M HN 0.494 nan 8.290 nan 0.000 0.425 99 K N -0.009 120.457 120.400 0.111 0.000 2.097 99 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 99 K C 1.937 178.627 176.600 0.150 0.000 1.049 99 K CA 1.044 57.398 56.287 0.112 0.000 0.933 99 K CB -0.947 31.615 32.500 0.104 0.000 0.717 99 K HN 0.402 nan 8.250 nan 0.000 0.442 100 F N 0.722 120.696 119.950 0.041 0.000 2.146 100 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 100 F C 2.021 177.854 175.800 0.055 0.000 1.096 100 F CA 1.619 59.646 58.000 0.045 0.000 1.275 100 F CB -0.386 38.632 39.000 0.030 0.000 1.008 100 F HN -0.038 nan 8.300 nan 0.000 0.480 101 V N 0.715 120.648 119.914 0.031 0.000 2.295 101 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 101 V C 2.514 178.589 176.094 -0.031 0.000 1.049 101 V CA 2.225 64.499 62.300 -0.043 0.000 1.024 101 V CB -0.811 31.048 31.823 0.059 0.000 0.648 101 V HN 0.249 nan 8.190 nan 0.000 0.447 102 R N 0.829 121.338 120.500 0.015 0.000 2.062 102 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 102 R C 1.949 178.289 176.300 0.068 0.000 1.136 102 R CA 2.016 58.146 56.100 0.049 0.000 0.948 102 R CB -0.911 29.416 30.300 0.045 0.000 0.845 102 R HN 0.498 nan 8.270 nan 0.000 0.430 103 D N -0.132 120.278 120.400 0.017 0.000 2.133 103 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 103 D C 1.847 178.112 176.300 -0.059 0.000 0.997 103 D CA 1.421 55.418 54.000 -0.005 0.000 0.840 103 D CB -0.160 40.644 40.800 0.007 0.000 0.947 103 D HN 0.215 nan 8.370 nan 0.000 0.452 104 M N -0.439 119.049 119.600 -0.186 0.000 2.073 104 M HA -0.211 4.269 4.480 -0.001 0.000 0.258 104 M C 2.245 178.522 176.300 -0.038 0.000 1.070 104 M CA 1.251 56.434 55.300 -0.196 0.000 1.103 104 M CB -1.179 31.203 32.600 -0.364 0.000 1.321 104 M HN 0.139 nan 8.290 nan 0.000 0.405 105 Y N 1.800 122.046 120.300 -0.091 0.000 2.053 105 Y HA -0.293 4.257 4.550 -0.000 0.000 0.277 105 Y C 2.007 177.897 175.900 -0.016 0.000 1.159 105 Y CA 2.163 60.240 58.100 -0.038 0.000 1.125 105 Y CB -0.467 37.977 38.460 -0.026 0.000 0.969 105 Y HN 0.315 nan 8.280 nan 0.000 0.492 106 D N -0.231 120.209 120.400 0.068 0.000 2.263 106 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 106 D C 1.865 178.127 176.300 -0.063 0.000 0.971 106 D CA 1.203 55.202 54.000 -0.002 0.000 0.867 106 D CB -0.391 40.453 40.800 0.075 0.000 0.929 106 D HN 0.476 nan 8.370 nan 0.000 0.492 107 A N -0.412 122.374 122.820 -0.058 0.000 2.251 107 A HA 0.422 4.741 4.320 -0.001 0.000 0.209 107 A C 1.791 179.337 177.584 -0.063 0.000 1.187 107 A CA 0.964 52.972 52.037 -0.048 0.000 0.823 107 A CB -0.046 18.938 19.000 -0.026 0.000 0.846 107 A HN 0.227 nan 8.150 nan 0.000 0.486 108 G N -0.716 108.012 108.800 -0.120 0.000 2.157 108 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.248 108 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.248 108 G C 0.165 175.060 174.900 -0.009 0.000 0.979 108 G CA 0.384 45.425 45.100 -0.098 0.000 0.650 108 G HN 0.547 nan 8.290 nan 0.000 0.529 109 K N 1.416 121.808 120.400 -0.013 0.000 2.298 109 K HA 0.452 4.771 4.320 -0.001 0.000 0.280 109 K C -2.208 174.435 176.600 0.073 0.000 1.032 109 K CA -1.593 54.726 56.287 0.054 0.000 0.958 109 K CB 0.848 33.364 32.500 0.026 0.000 0.978 109 K HN 0.057 nan 8.250 nan 0.000 0.472 110 P HA 0.061 nan 4.420 nan 0.000 0.268 110 P C -0.736 176.686 177.300 0.203 0.000 1.205 110 P CA 0.296 63.453 63.100 0.095 0.000 0.771 110 P CB 0.478 32.323 31.700 0.241 0.000 0.858 111 I N 1.677 122.312 120.570 0.107 0.000 2.499 111 I HA 0.572 4.741 4.170 -0.001 0.000 0.288 111 I C -0.285 175.894 176.117 0.104 0.000 1.048 111 I CA -0.895 60.500 61.300 0.159 0.000 1.062 111 I CB 2.157 40.239 38.000 0.137 0.000 1.238 111 I HN 0.260 nan 8.210 nan 0.000 0.426 112 A N 5.066 127.994 122.820 0.180 0.000 2.318 112 A HA 0.934 5.253 4.320 -0.001 0.000 0.317 112 A C -0.698 177.075 177.584 0.316 0.000 1.159 112 A CA -0.484 51.657 52.037 0.173 0.000 0.799 112 A CB 1.343 20.348 19.000 0.008 0.000 1.194 112 A HN 0.790 nan 8.150 nan 0.000 0.479 113 A N 2.625 125.636 122.820 0.319 0.000 2.374 113 A HA 0.757 5.077 4.320 -0.001 0.000 0.305 113 A C -0.658 176.975 177.584 0.082 0.000 1.053 113 A CA -0.359 51.797 52.037 0.199 0.000 0.726 113 A CB 0.755 19.827 19.000 0.121 0.000 1.229 113 A HN 1.151 nan 8.150 nan 0.000 0.431 117 G N 2.190 111.012 108.800 0.036 0.000 2.513 117 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 117 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 117 G C -0.782 174.184 174.900 0.109 0.000 1.160 117 G CA 1.312 46.462 45.100 0.084 0.000 0.767 117 G HN 0.290 nan 8.290 nan 0.000 0.571 118 P HA -0.143 nan 4.420 nan 0.000 0.219 118 P C 1.187 178.588 177.300 0.168 0.000 1.144 118 P CA 0.819 63.965 63.100 0.076 0.000 0.806 118 P CB -0.055 31.661 31.700 0.027 0.000 0.771 119 W N 0.139 121.489 121.300 0.084 0.000 2.331 119 W HA -0.105 4.555 4.660 -0.001 0.000 0.291 119 W C 2.286 178.836 176.519 0.051 0.000 1.214 119 W CA 1.305 58.694 57.345 0.073 0.000 1.228 119 W CB -1.576 27.939 29.460 0.091 0.000 1.135 119 W HN 0.035 nan 8.180 nan 0.000 0.537 120 S N 0.164 116.028 115.700 0.274 0.000 2.428 120 S HA -0.081 4.389 4.470 -0.001 0.000 0.230 120 S C 1.914 176.576 174.600 0.103 0.000 1.014 120 S CA 0.880 59.176 58.200 0.161 0.000 0.957 120 S CB -0.347 62.939 63.200 0.143 0.000 0.784 120 S HN 0.185 nan 8.310 nan 0.000 0.499 121 L N 0.805 122.086 121.223 0.097 0.000 2.217 121 L HA 0.003 4.342 4.340 -0.001 0.000 0.211 121 L C 2.611 179.497 176.870 0.028 0.000 1.107 121 L CA 0.942 55.800 54.840 0.029 0.000 0.783 121 L CB -0.548 41.525 42.059 0.022 0.000 0.919 121 L HN 0.319 nan 8.230 nan 0.000 0.442 122 S N 0.135 115.892 115.700 0.095 0.000 2.371 122 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 122 S C 1.945 176.580 174.600 0.059 0.000 1.029 122 S CA 1.374 59.630 58.200 0.093 0.000 0.978 122 S CB 0.008 63.313 63.200 0.175 0.000 0.833 122 S HN 0.411 nan 8.310 nan 0.000 0.466 123 E N 0.840 121.079 120.200 0.065 0.000 2.110 123 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 123 E C 1.976 178.586 176.600 0.016 0.000 0.988 123 E CA 1.969 58.388 56.400 0.031 0.000 0.804 123 E CB -0.517 29.199 29.700 0.027 0.000 0.745 123 E HN 0.743 nan 8.360 nan 0.000 0.458 124 T N -3.892 110.668 114.554 0.009 0.000 3.113 124 T HA 0.242 4.592 4.350 -0.001 0.000 0.256 124 T C 1.583 176.259 174.700 -0.039 0.000 1.131 124 T CA 0.581 62.674 62.100 -0.011 0.000 1.074 124 T CB 0.147 69.003 68.868 -0.020 0.000 0.944 124 T HN 0.323 nan 8.240 nan 0.000 0.516 125 G N 1.294 110.070 108.800 -0.040 0.000 2.175 125 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 125 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 125 G C 0.775 175.609 174.900 -0.111 0.000 0.982 125 G CA 0.192 45.262 45.100 -0.050 0.000 0.641 125 G HN 0.563 nan 8.290 nan 0.000 0.527 126 I N 0.976 121.429 120.570 -0.195 0.000 2.454 126 I HA -0.088 4.082 4.170 -0.001 0.000 0.254 126 I C 2.989 178.977 176.117 -0.214 0.000 1.156 126 I CA 1.484 62.554 61.300 -0.383 0.000 1.433 126 I CB -0.268 37.422 38.000 -0.516 0.000 1.082 126 I HN 0.365 nan 8.210 nan 0.000 0.432 127 A N -0.003 122.763 122.820 -0.090 0.000 2.014 127 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 127 A C 1.497 179.080 177.584 -0.002 0.000 1.163 127 A CA 0.324 52.350 52.037 -0.019 0.000 0.652 127 A CB -0.438 18.581 19.000 0.033 0.000 0.808 127 A HN 0.436 nan 8.150 nan 0.000 0.449 128 Q N -0.117 119.675 119.800 -0.014 0.000 2.239 128 Q HA 0.352 4.692 4.340 -0.001 0.000 0.286 128 Q C 0.996 177.004 176.000 0.014 0.000 1.102 128 Q CA 1.094 56.900 55.803 0.005 0.000 0.936 128 Q CB -0.329 28.409 28.738 -0.000 0.000 1.127 128 Q HN 1.004 nan 8.270 nan 0.000 0.380 129 G N 3.147 111.963 108.800 0.026 0.000 2.189 129 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.267 129 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.267 129 G C -0.300 174.620 174.900 0.034 0.000 0.975 129 G CA 0.298 45.417 45.100 0.032 0.000 0.644 129 G HN 0.625 nan 8.290 nan 0.000 0.537 130 L N 0.809 122.049 121.223 0.029 0.000 2.305 130 L HA 0.610 4.950 4.340 -0.001 0.000 0.281 130 L C 0.712 177.595 176.870 0.021 0.000 1.085 130 L CA -0.595 54.262 54.840 0.027 0.000 0.813 130 L CB 0.994 43.062 42.059 0.015 0.000 1.157 130 L HN 0.172 nan 8.230 nan 0.000 0.436 131 K N 7.092 127.496 120.400 0.007 0.000 2.297 131 K HA 0.563 4.883 4.320 -0.001 0.000 0.286 131 K C -0.780 175.790 176.600 -0.050 0.000 1.053 131 K CA -0.215 56.060 56.287 -0.020 0.000 0.940 131 K CB 0.384 32.868 32.500 -0.026 0.000 1.019 131 K HN 0.809 nan 8.250 nan 0.000 0.475 132 M N 0.388 119.927 119.600 -0.103 0.000 2.790 132 M HA 0.320 4.799 4.480 -0.001 0.000 0.272 132 M C -1.323 174.762 176.300 -0.359 0.000 1.168 132 M CA -0.951 54.262 55.300 -0.146 0.000 0.829 132 M CB 1.974 34.541 32.600 -0.055 0.000 1.675 132 M HN 0.450 nan 8.290 nan 0.000 0.505 133 T N 0.168 114.507 114.554 -0.358 0.000 2.773 133 T HA 0.977 5.327 4.350 -0.001 0.000 0.278 133 T C -1.095 173.464 174.700 -0.236 0.000 1.011 133 T CA 0.434 62.180 62.100 -0.591 0.000 1.014 133 T CB 1.754 70.313 68.868 -0.515 0.000 1.293 133 T HN 1.412 nan 8.240 nan 0.000 0.554 134 S N -0.319 115.316 115.700 -0.108 0.000 2.656 134 S HA 0.347 4.817 4.470 -0.001 0.000 0.265 134 S C -1.559 173.104 174.600 0.105 0.000 1.132 134 S CA -1.007 57.223 58.200 0.050 0.000 0.819 134 S CB 0.201 63.486 63.200 0.141 0.000 1.119 134 S HN 0.918 nan 8.310 nan 0.000 0.476 135 W N 1.366 122.550 121.300 -0.193 0.000 2.193 135 W HA 0.234 4.893 4.660 -0.002 0.000 0.338 135 W C 1.246 177.685 176.519 -0.133 0.000 1.310 135 W CA 0.756 57.959 57.345 -0.236 0.000 1.243 135 W CB 1.086 30.220 29.460 -0.543 0.000 1.165 135 W HN 0.892 nan 8.180 nan 0.000 0.566 136 S N 2.069 117.251 115.700 -0.863 0.000 2.419 136 S HA -0.235 4.234 4.470 -0.001 0.000 0.235 136 S C 2.132 176.452 174.600 -0.467 0.000 1.019 136 S CA 2.074 59.933 58.200 -0.568 0.000 0.982 136 S CB -0.173 62.626 63.200 -0.669 0.000 0.789 136 S HN 0.594 nan 8.310 nan 0.000 0.490 137 S N 0.146 115.590 115.700 -0.427 0.000 2.481 137 S HA 0.076 4.545 4.470 -0.001 0.000 0.231 137 S C 1.397 175.933 174.600 -0.106 0.000 0.996 137 S CA 0.431 58.554 58.200 -0.129 0.000 0.942 137 S CB -0.279 63.017 63.200 0.160 0.000 0.768 137 S HN 0.375 nan 8.310 nan 0.000 0.520 138 L N 1.441 122.536 121.223 -0.212 0.000 2.558 138 L HA 0.345 4.685 4.340 -0.001 0.000 0.225 138 L C 2.309 179.054 176.870 -0.209 0.000 1.128 138 L CA 0.715 55.443 54.840 -0.187 0.000 0.868 138 L CB -0.530 41.328 42.059 -0.334 0.000 1.006 138 L HN 0.302 nan 8.230 nan 0.000 0.454 139 K N 0.371 120.492 120.400 -0.464 0.000 2.034 139 K HA -0.282 4.038 4.320 -0.001 0.000 0.214 139 K C 2.329 178.613 176.600 -0.527 0.000 1.051 139 K CA 1.831 57.536 56.287 -0.969 0.000 0.931 139 K CB -0.040 31.657 32.500 -1.338 0.000 0.715 139 K HN 0.175 nan 8.250 nan 0.000 0.446 140 R N 0.833 121.149 120.500 -0.306 0.000 2.088 140 R HA -0.211 4.128 4.340 -0.001 0.000 0.232 140 R C 2.355 178.608 176.300 -0.079 0.000 1.136 140 R CA 2.275 58.276 56.100 -0.165 0.000 0.926 140 R CB -0.364 29.880 30.300 -0.092 0.000 0.837 140 R HN 0.386 nan 8.270 nan 0.000 0.429 141 E N 0.260 120.461 120.200 0.002 0.000 2.085 141 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 141 E C 2.128 178.763 176.600 0.057 0.000 0.994 141 E CA 1.504 57.945 56.400 0.069 0.000 0.801 141 E CB -0.096 29.720 29.700 0.192 0.000 0.743 141 E HN 0.432 nan 8.360 nan 0.000 0.453 142 L N 0.553 121.802 121.223 0.042 0.000 2.093 142 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 142 L C 2.909 179.813 176.870 0.057 0.000 1.085 142 L CA 1.660 56.548 54.840 0.081 0.000 0.755 142 L CB -0.729 41.432 42.059 0.171 0.000 0.904 142 L HN 0.376 nan 8.230 nan 0.000 0.435 143 T N -2.113 112.427 114.554 -0.023 0.000 2.770 143 T HA -0.133 4.217 4.350 -0.001 0.000 0.263 143 T C 1.884 176.586 174.700 0.004 0.000 1.039 143 T CA 0.761 62.857 62.100 -0.006 0.000 1.142 143 T CB -0.624 68.202 68.868 -0.069 0.000 0.868 143 T HN 0.192 nan 8.240 nan 0.000 0.435 144 L N 1.235 122.452 121.223 -0.009 0.000 2.127 144 L HA -0.013 4.327 4.340 -0.001 0.000 0.211 144 L C 3.148 180.028 176.870 0.017 0.000 1.089 144 L CA 1.293 56.134 54.840 0.002 0.000 0.757 144 L CB -0.687 41.372 42.059 0.000 0.000 0.899 144 L HN 0.423 nan 8.230 nan 0.000 0.434 145 A N -0.597 122.241 122.820 0.030 0.000 2.235 145 A HA 0.263 4.582 4.320 -0.001 0.000 0.208 145 A C 1.697 179.300 177.584 0.032 0.000 1.172 145 A CA 0.840 52.898 52.037 0.035 0.000 0.786 145 A CB -0.409 18.621 19.000 0.050 0.000 0.804 145 A HN 0.559 nan 8.150 nan 0.000 0.479 146 G N -2.339 106.483 108.800 0.035 0.000 2.144 146 G HA2 0.158 4.118 3.960 -0.001 0.000 0.218 146 G HA3 0.158 4.118 3.960 -0.001 0.000 0.218 146 G C 0.345 175.273 174.900 0.047 0.000 0.988 146 G CA 0.142 45.262 45.100 0.035 0.000 0.659 146 G HN 1.486 nan 8.290 nan 0.000 0.522 147 A N -0.212 122.649 122.820 0.069 0.000 2.386 147 A HA 0.655 4.974 4.320 -0.001 0.000 0.248 147 A C 0.714 178.363 177.584 0.108 0.000 1.082 147 A CA 0.614 52.707 52.037 0.093 0.000 0.789 147 A CB 0.480 19.566 19.000 0.144 0.000 1.025 147 A HN 0.666 nan 8.150 nan 0.000 0.490 148 Q N 1.558 121.412 119.800 0.089 0.000 2.681 148 Q HA 0.171 4.510 4.340 -0.001 0.000 0.222 148 Q C -1.217 174.846 176.000 0.106 0.000 1.258 148 Q CA -0.291 55.564 55.803 0.086 0.000 1.014 148 Q CB 0.188 28.950 28.738 0.041 0.000 1.384 148 Q HN 0.685 nan 8.270 nan 0.000 0.570 149 W N 4.589 125.877 121.300 -0.020 0.000 2.287 149 W HA 0.394 5.053 4.660 -0.000 0.000 0.313 149 W C -0.681 175.817 176.519 -0.034 0.000 1.267 149 W CA -0.311 57.016 57.345 -0.030 0.000 1.201 149 W CB 0.684 30.121 29.460 -0.037 0.000 1.196 149 W HN 0.324 nan 8.180 nan 0.000 0.536 150 V N 3.271 122.810 119.914 -0.625 0.000 3.040 150 V HA 0.428 4.547 4.120 -0.001 0.000 0.312 150 V C -0.812 174.552 176.094 -1.217 0.000 1.115 150 V CA -1.080 60.873 62.300 -0.580 0.000 0.998 150 V CB 2.057 33.699 31.823 -0.301 0.000 1.042 150 V HN 0.562 nan 8.190 nan 0.000 0.433 151 D N 2.036 122.041 120.400 -0.658 0.000 2.499 151 D HA 0.403 5.042 4.640 -0.001 0.000 0.225 151 D C -0.491 175.647 176.300 -0.269 0.000 1.124 151 D CA 0.077 53.796 54.000 -0.469 0.000 0.938 151 D CB 0.532 41.298 40.800 -0.058 0.000 1.014 151 D HN 0.823 nan 8.370 nan 0.000 0.517 152 E N 0.991 121.014 120.200 -0.295 0.000 2.356 152 E HA 0.075 4.424 4.350 -0.001 0.000 0.275 152 E C 0.869 177.386 176.600 -0.138 0.000 0.904 152 E CA -0.592 55.703 56.400 -0.175 0.000 0.757 152 E CB 1.914 31.516 29.700 -0.163 0.000 1.232 152 E HN 0.319 nan 8.360 nan 0.000 0.442 153 E N 0.220 120.372 120.200 -0.080 0.000 2.110 153 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 153 E C 0.326 176.913 176.600 -0.022 0.000 0.988 153 E CA 0.760 57.134 56.400 -0.044 0.000 0.804 153 E CB 0.238 29.927 29.700 -0.018 0.000 0.745 153 E HN 0.190 nan 8.360 nan 0.000 0.458 154 C N 0.668 119.951 119.300 -0.028 0.000 2.642 154 C HA 0.543 5.003 4.460 -0.001 0.000 0.344 154 C C -1.214 173.751 174.990 -0.042 0.000 1.110 154 C CA -0.684 58.336 59.018 0.003 0.000 1.298 154 C CB 1.256 29.018 27.740 0.036 0.000 1.827 154 C HN 0.257 nan 8.230 nan 0.000 0.467 155 V N 5.382 125.267 119.914 -0.048 0.000 2.540 155 V HA 0.666 4.786 4.120 -0.001 0.000 0.302 155 V C 0.024 176.082 176.094 -0.060 0.000 1.035 155 V CA -0.202 62.053 62.300 -0.074 0.000 0.873 155 V CB 2.237 33.988 31.823 -0.119 0.000 0.992 155 V HN 0.901 nan 8.190 nan 0.000 0.428 156 T N 3.259 117.774 114.554 -0.065 0.000 2.809 156 T HA 0.572 4.922 4.350 -0.001 0.000 0.284 156 T C -1.218 173.451 174.700 -0.052 0.000 0.992 156 T CA -0.395 61.662 62.100 -0.071 0.000 0.957 156 T CB 1.379 70.193 68.868 -0.088 0.000 0.942 156 T HN 0.799 nan 8.240 nan 0.000 0.439 157 D N 2.037 122.411 120.400 -0.043 0.000 2.970 157 D HA 0.306 4.946 4.640 -0.001 0.000 0.230 157 D C -0.427 175.872 176.300 -0.002 0.000 1.276 157 D CA -0.671 53.320 54.000 -0.015 0.000 0.910 157 D CB 0.856 41.653 40.800 -0.005 0.000 1.590 157 D HN 0.448 nan 8.370 nan 0.000 0.551 158 K N 2.594 123.000 120.400 0.011 0.000 3.071 158 K HA -0.153 4.166 4.320 -0.001 0.000 0.265 158 K C 0.795 177.351 176.600 -0.075 0.000 1.060 158 K CA 0.690 56.992 56.287 0.026 0.000 0.767 158 K CB -1.670 30.886 32.500 0.093 0.000 1.241 158 K HN 0.952 nan 8.250 nan 0.000 0.486 159 G N -0.988 107.667 108.800 -0.241 0.000 2.168 159 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.257 159 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.257 159 G C 0.068 174.784 174.900 -0.307 0.000 0.997 159 G CA 0.231 44.939 45.100 -0.654 0.000 0.708 159 G HN 0.281 nan 8.290 nan 0.000 0.520 160 V N 0.792 120.632 119.914 -0.123 0.000 2.357 160 V HA 0.556 4.676 4.120 -0.001 0.000 0.284 160 V C 0.470 176.529 176.094 -0.059 0.000 1.018 160 V CA -0.857 61.421 62.300 -0.036 0.000 0.841 160 V CB 1.791 33.647 31.823 0.055 0.000 0.991 160 V HN 0.248 nan 8.190 nan 0.000 0.437 161 V N 4.849 124.719 119.914 -0.074 0.000 2.394 161 V HA 0.642 4.762 4.120 -0.001 0.000 0.282 161 V C 0.419 176.577 176.094 0.107 0.000 1.031 161 V CA -0.250 62.011 62.300 -0.064 0.000 0.881 161 V CB 1.662 33.333 31.823 -0.253 0.000 0.982 161 V HN 1.016 nan 8.190 nan 0.000 0.451 162 T N 1.286 115.907 114.554 0.113 0.000 2.893 162 T HA 0.808 5.158 4.350 -0.001 0.000 0.291 162 T C -0.436 174.333 174.700 0.115 0.000 1.028 162 T CA -0.709 61.472 62.100 0.136 0.000 0.995 162 T CB 2.026 70.903 68.868 0.014 0.000 1.051 162 T HN 0.508 nan 8.240 nan 0.000 0.470 163 S N -0.409 115.294 115.700 0.006 0.000 2.651 163 S HA 0.490 4.960 4.470 -0.001 0.000 0.279 163 S C 0.664 175.184 174.600 -0.133 0.000 1.148 163 S CA -1.105 57.043 58.200 -0.086 0.000 0.837 163 S CB 2.284 65.392 63.200 -0.154 0.000 1.138 163 S HN 0.786 nan 8.310 nan 0.000 0.478 164 R N 0.755 121.206 120.500 -0.082 0.000 2.175 164 R HA 0.259 4.598 4.340 -0.001 0.000 0.202 164 R C 0.228 176.601 176.300 0.122 0.000 1.018 164 R CA 0.466 56.574 56.100 0.014 0.000 1.029 164 R CB 0.051 30.357 30.300 0.010 0.000 0.959 164 R HN 0.619 nan 8.270 nan 0.000 0.480 165 K N -1.472 118.946 120.400 0.030 0.000 2.658 165 K HA 0.258 4.577 4.320 -0.001 0.000 0.293 165 K C -2.820 173.752 176.600 -0.046 0.000 1.026 165 K CA -1.583 54.736 56.287 0.053 0.000 0.871 165 K CB 1.701 34.341 32.500 0.233 0.000 1.524 165 K HN -0.361 nan 8.250 nan 0.000 0.400 166 P HA -0.175 nan 4.420 nan 0.000 0.216 166 P C 0.179 177.466 177.300 -0.021 0.000 1.150 166 P CA 1.399 64.466 63.100 -0.055 0.000 0.843 166 P CB 0.037 31.708 31.700 -0.049 0.000 0.787 167 D N -1.217 119.186 120.400 0.005 0.000 2.348 167 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 167 D C 0.956 177.264 176.300 0.014 0.000 0.970 167 D CA 0.852 54.861 54.000 0.015 0.000 0.889 167 D CB -0.537 40.280 40.800 0.028 0.000 0.912 167 D HN 0.203 nan 8.370 nan 0.000 0.524 168 D N -0.248 120.152 120.400 0.001 0.000 2.355 168 D HA 0.027 4.667 4.640 -0.001 0.000 0.218 168 D C 2.185 178.515 176.300 0.049 0.000 1.004 168 D CA -0.051 53.955 54.000 0.010 0.000 0.880 168 D CB 0.132 40.920 40.800 -0.019 0.000 0.911 168 D HN 0.245 nan 8.370 nan 0.000 0.528 169 L N 0.924 122.168 121.223 0.036 0.000 2.012 169 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 169 L C -0.429 176.521 176.870 0.133 0.000 1.073 169 L CA 1.536 56.435 54.840 0.099 0.000 0.748 169 L CB -1.431 40.661 42.059 0.054 0.000 0.891 169 L HN 0.047 nan 8.230 nan 0.000 0.431 170 P HA -0.221 nan 4.420 nan 0.000 0.216 170 P C 1.318 178.653 177.300 0.059 0.000 1.153 170 P CA 2.012 65.147 63.100 0.059 0.000 0.858 170 P CB -0.013 31.709 31.700 0.037 0.000 0.789 171 A N -2.024 120.836 122.820 0.067 0.000 1.970 171 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 171 A C 2.053 179.683 177.584 0.076 0.000 1.170 171 A CA 0.856 52.924 52.037 0.051 0.000 0.645 171 A CB -1.616 17.407 19.000 0.039 0.000 0.816 171 A HN 0.139 nan 8.150 nan 0.000 0.447 172 F N 1.347 121.272 119.950 -0.042 0.000 2.128 172 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 172 F C 1.961 177.725 175.800 -0.059 0.000 1.100 172 F CA 1.953 59.920 58.000 -0.055 0.000 1.260 172 F CB -0.534 38.443 39.000 -0.039 0.000 1.009 172 F HN 0.295 nan 8.300 nan 0.000 0.476 173 N N 0.033 118.774 118.700 0.068 0.000 2.094 173 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 173 N C 1.721 177.168 175.510 -0.105 0.000 1.023 173 N CA 1.154 54.185 53.050 -0.032 0.000 0.857 173 N CB -0.079 38.447 38.487 0.065 0.000 1.013 173 N HN 0.183 nan 8.380 nan 0.000 0.426 174 K N 1.111 121.468 120.400 -0.072 0.000 2.025 174 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 174 K C 2.158 178.672 176.600 -0.143 0.000 1.049 174 K CA 0.753 56.992 56.287 -0.079 0.000 0.933 174 K CB -0.426 32.048 32.500 -0.044 0.000 0.714 174 K HN -0.019 nan 8.250 nan 0.000 0.438 175 K N 1.860 122.146 120.400 -0.189 0.000 2.097 175 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 175 K C 2.237 178.593 176.600 -0.406 0.000 1.050 175 K CA 0.987 57.127 56.287 -0.245 0.000 0.938 175 K CB -0.653 31.720 32.500 -0.212 0.000 0.718 175 K HN 0.475 nan 8.250 nan 0.000 0.442 176 I N -1.982 118.230 120.570 -0.598 0.000 2.315 176 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 176 I C 2.008 177.634 176.117 -0.818 0.000 1.117 176 I CA 1.488 62.230 61.300 -0.931 0.000 1.404 176 I CB -0.500 36.868 38.000 -1.054 0.000 1.071 176 I HN -0.014 nan 8.210 nan 0.000 0.419 177 V N 1.746 121.452 119.914 -0.347 0.000 2.358 177 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 177 V C 2.785 178.826 176.094 -0.088 0.000 1.047 177 V CA 2.361 64.601 62.300 -0.099 0.000 1.035 177 V CB -0.898 30.909 31.823 -0.026 0.000 0.658 177 V HN 0.562 nan 8.190 nan 0.000 0.452 178 E N -0.008 120.114 120.200 -0.130 0.000 2.058 178 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 178 E C 2.163 178.724 176.600 -0.066 0.000 0.997 178 E CA 1.600 57.951 56.400 -0.082 0.000 0.801 178 E CB 0.023 29.672 29.700 -0.085 0.000 0.746 178 E HN 0.604 nan 8.360 nan 0.000 0.450 179 E N -0.051 120.045 120.200 -0.172 0.000 2.072 179 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 179 E C 2.015 178.648 176.600 0.055 0.000 0.982 179 E CA 0.607 56.944 56.400 -0.105 0.000 0.803 179 E CB -0.456 29.067 29.700 -0.296 0.000 0.755 179 E HN 0.324 nan 8.360 nan 0.000 0.453 180 F N 1.402 121.357 119.950 0.007 0.000 2.202 180 F HA -0.084 4.442 4.527 -0.001 0.000 0.301 180 F C 2.422 178.243 175.800 0.034 0.000 1.082 180 F CA 0.727 58.741 58.000 0.023 0.000 1.313 180 F CB -1.236 37.764 39.000 -0.000 0.000 1.024 180 F HN -0.006 nan 8.300 nan 0.000 0.495 181 A N 0.391 123.322 122.820 0.186 0.000 1.968 181 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 181 A C 2.141 179.769 177.584 0.074 0.000 1.169 181 A CA 1.416 53.517 52.037 0.106 0.000 0.638 181 A CB -0.782 18.256 19.000 0.063 0.000 0.812 181 A HN 0.536 nan 8.150 nan 0.000 0.446 182 E N -1.145 119.102 120.200 0.078 0.000 2.274 182 E HA 0.305 4.655 4.350 -0.001 0.000 0.194 182 E C 1.283 177.862 176.600 -0.035 0.000 0.996 182 E CA 0.614 57.023 56.400 0.014 0.000 0.840 182 E CB -0.359 29.339 29.700 -0.002 0.000 0.772 182 E HN 0.736 nan 8.360 nan 0.000 0.491 183 G N 1.916 110.762 108.800 0.077 0.000 2.603 183 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.245 183 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.245 183 G C -0.766 174.171 174.900 0.061 0.000 1.195 183 G CA -0.061 45.078 45.100 0.065 0.000 0.953 183 G HN 0.392 nan 8.290 nan 0.000 0.566 184 D N 1.202 121.583 120.400 -0.032 0.000 2.382 184 D HA 0.449 5.089 4.640 -0.001 0.000 0.259 184 D C 0.806 177.013 176.300 -0.154 0.000 1.224 184 D CA 0.129 54.111 54.000 -0.030 0.000 0.894 184 D CB 0.143 40.918 40.800 -0.042 0.000 1.127 184 D HN 0.473 nan 8.370 nan 0.000 0.487 185 H N 1.601 120.641 119.070 -0.050 0.000 2.487 185 H HA 0.224 4.780 4.556 -0.001 0.000 0.290 185 H C 1.676 176.945 175.328 -0.099 0.000 1.081 185 H CA -0.127 55.882 56.048 -0.066 0.000 1.116 185 H CB 0.554 30.276 29.762 -0.066 0.000 1.560 185 H HN 0.234 nan 8.280 nan 0.000 0.548 186 S N -0.003 115.681 115.700 -0.026 0.000 2.374 186 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 186 S C 2.216 176.788 174.600 -0.047 0.000 1.037 186 S CA 1.697 59.861 58.200 -0.061 0.000 1.024 186 S CB -0.188 62.981 63.200 -0.053 0.000 0.861 186 S HN 0.665 nan 8.310 nan 0.000 0.456 187 S N 1.207 116.885 115.700 -0.037 0.000 2.447 187 S HA -0.002 4.468 4.470 -0.001 0.000 0.233 187 S C 1.806 176.399 174.600 -0.012 0.000 1.006 187 S CA 0.901 59.085 58.200 -0.027 0.000 0.957 187 S CB -0.572 62.608 63.200 -0.033 0.000 0.773 187 S HN 0.620 nan 8.310 nan 0.000 0.507 188 R N 1.360 121.861 120.500 0.003 0.000 2.317 188 R HA 0.360 4.699 4.340 -0.001 0.000 0.208 188 R C 1.763 178.074 176.300 0.018 0.000 0.914 188 R CA 0.251 56.367 56.100 0.026 0.000 1.060 188 R CB -0.883 29.462 30.300 0.075 0.000 1.015 188 R HN 0.633 nan 8.270 nan 0.000 0.498 189 R N -0.487 120.004 120.500 -0.016 0.000 2.509 189 R HA 0.175 4.515 4.340 -0.001 0.000 0.297 189 R C 0.927 177.228 176.300 0.001 0.000 0.951 189 R CA 0.424 56.507 56.100 -0.028 0.000 1.103 189 R CB 0.553 30.730 30.300 -0.205 0.000 1.283 189 R HN 0.413 nan 8.270 nan 0.000 0.534 190 K N 0.000 120.401 120.400 0.001 0.000 2.780 190 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 190 K CA 0.000 56.291 56.287 0.008 0.000 0.838 190 K CB 0.000 32.502 32.500 0.003 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543